CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181166 (96830)

Formula C₃₃H₅₁NO₆S

MW 589.83

InChIKey HVNRNWTTWOOXEC-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 6.3907

PSA 123.52

MR 163.369

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.37069

PM7_Total_Energy_ev -6878.83338

PM7_Electronic_Energy_ev -74043.62228

PM7_Dipole_Debye 2.75901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 576.83

PM7_COSMO_Volue_cubic_ang 740.14

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 9.574

PM7_Global_Hardness_ev 4.787

PM7_Global_Softness_ev 0.20889910173386256

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.19675

PM7_Electrophilicity_ev 2.394500104449551

OPENEYE_Name 2-[benzyl-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

SMILES c1ccc(cc1)CN(C(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C)CCS(=O)(=O)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N(Cc1ccccc1)CCS(=O)(=O)O)C)C)O)C

InChI 1/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/f/h38H

InChI_3D 1S/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/t22-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1

AuxInfo 1/1/N:27,25,26,1,2,3,4,5,30,10,8,29,11,9,13,12,31,32,14,15,28,33,6,18,21,20,16,17,22,7,19,23,24,34,38,39,35,36,37,40,41/E:(5,6)(7,8)(38,39,40)/F:27,25,26,1,2,3,4,5,30,10,8,29,11,9,13,12,31,32,14,15,28,33,6,18,21,20,16,17,22,7,19,23,24,34,38,39,35,40,36,37,41/E:(5,6)(7,8)(39,40)/CRV:41.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;s9;s11;;;s8;s9;s14s15;s16s17;s10;s11s14;s15s19;s13s17s18;s12s16s20;s23;s24;;s6;s7;s29;;s31;s20s27s30;s7s28s31;d7;;;s21;s22;;s32d36d37s40;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s39;s40;/rC:2.4373,8.6471,0;3.2001,9.2938,0;2.6103,7.6622,0;4.1454,8.9521,0;3.5556,7.3205,0;4.328,7.9637,0;6.3847,6.2994,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.2684,7.6238,0;5.6201,5.6549,0;4.8555,5.0105,0;6.9735,7.9283,0;7.7381,8.5728,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-.5953,-1.6456,0;4.0711,-1.643,0;9.2673,9.8618,0;8.5027,9.2173,0;1.9671,8.8171,0;3.1114,9.7859,0;2.2275,7.3405,0;4.5267,9.2755,0;3.6421,6.828,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.4384,8.094,0;5.0984,7.1536,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3106,0;7.4159,8.9551,0;8.0603,8.1905,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;9.1794,10.354,0;

Duplicates ChEBI181166

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181166.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181166.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181166.sdf

Formula	C₃₃H₅₁NO₆S
MW	589.83
InChIKey	HVNRNWTTWOOXEC-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	6.3907
PSA	123.52
MR	163.369
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.37069
PM7_Total_Energy_ev	-6878.83338
PM7_Electronic_Energy_ev	-74043.62228
PM7_Dipole_Debye	2.75901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	576.83
PM7_COSMO_Volue_cubic_ang	740.14
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	9.574
PM7_Global_Hardness_ev	4.787
PM7_Global_Softness_ev	0.20889910173386256
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.19675
PM7_Electrophilicity_ev	2.394500104449551
OPENEYE_Name	2-[benzyl-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILES	c1ccc(cc1)CN(C(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C)CCS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N(Cc1ccccc1)CCS(=O)(=O)O)C)C)O)C
InChI	1/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/f/h38H
InChI_3D	1S/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/t22-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
AuxInfo	1/1/N:27,25,26,1,2,3,4,5,30,10,8,29,11,9,13,12,31,32,14,15,28,33,6,18,21,20,16,17,22,7,19,23,24,34,38,39,35,36,37,40,41/E:(5,6)(7,8)(38,39,40)/F:27,25,26,1,2,3,4,5,30,10,8,29,11,9,13,12,31,32,14,15,28,33,6,18,21,20,16,17,22,7,19,23,24,34,38,39,35,40,36,37,41/E:(5,6)(7,8)(39,40)/CRV:41.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;s9;s11;;;s8;s9;s14s15;s16s17;s10;s11s14;s15s19;s13s17s18;s12s16s20;s23;s24;;s6;s7;s29;;s31;s20s27s30;s7s28s31;d7;;;s21;s22;;s32d36d37s40;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s39;s40;/rC:2.4373,8.6471,0;3.2001,9.2938,0;2.6103,7.6622,0;4.1454,8.9521,0;3.5556,7.3205,0;4.328,7.9637,0;6.3847,6.2994,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.2684,7.6238,0;5.6201,5.6549,0;4.8555,5.0105,0;6.9735,7.9283,0;7.7381,8.5728,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-.5953,-1.6456,0;4.0711,-1.643,0;9.2673,9.8618,0;8.5027,9.2173,0;1.9671,8.8171,0;3.1114,9.7859,0;2.2275,7.3405,0;4.5267,9.2755,0;3.6421,6.828,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.4384,8.094,0;5.0984,7.1536,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3106,0;7.4159,8.9551,0;8.0603,8.1905,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;9.1794,10.354,0;
Duplicates	ChEBI181166
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181166.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181166.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181166.sdf